7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine

C14H19N7O — CID 142996655

IUPAC7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCCCC1=C(Cn2ccnc2)N=CN2N=C(CN=O)N(C)C12
InChIInChI=1S/C14H19N7O/c1-3-4-11-12(8-20-6-5-15-9-20)16-10-21-14(11)19(2)13(18-21)7-17-22/h5-6,9-10,14H,3-4,7-8H2,1-2H3
InChIKeyDNHLFPVVJWUVKE-UHFFFAOYSA-N
MW301.35 g/mol
LogP1.63
Rot. Bonds6

About 7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine

7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine (PubChem CID 142996655) has the molecular formula C14H19N7O and a molecular weight of 301.35 g/mol. Its IUPAC name is 7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine.

Molecular Properties

Compound Name7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine
PubChem CID142996655
Molecular FormulaC14H19N7O
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC Name7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCCCC1=C(Cn2ccnc2)N=CN2N=C(CN=O)N(C)C12
InChIInChI=1S/C14H19N7O/c1-3-4-11-12(8-20-6-5-15-9-20)16-10-21-14(11)19(2)13(18-21)7-17-22/h5-6,9-10,14H,3-4,7-8H2,1-2H3
InChIKeyDNHLFPVVJWUVKE-UHFFFAOYSA-N
XLogP1.63
TPSA78.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

8-(3-Fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine
CID 142996713
3-fluorobutan-2-imine;7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine;pent-1-en-4-yne
CID 142996654
ethene;2-fluoro-N-[(Z)-prop-1-enyl]ethanimine;8-(3-fluoropropyl)-3-methyl-7-[(2-methylimidazol-1-yl)methyl]-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine
CID 142996712
ethane;(Z)-N-[(E)-1-fluorobut-1-enyl]ethanimine;7-(imidazol-1-ylmethyl)-3-methyl-8-propyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine
CID 142996732
(E)-6-methyl-N-(methylideneamino)-N-[(1-methylimidazol-2-yl)methyl]-2-nitrohept-2-en-3-amine
CID 145427834
1-[(5-Methyl-2-nitrocyclohexa-1,4-dien-1-yl)methyl]imidazole
CID 174257166
methyl N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]carbamimidate
CID 142996611
methyl-[6-[(2-methylimidazol-1-yl)methyl]-5-propyl-4H-pyrimidin-3-yl]cyanamide
CID 142996613
7-(Imidazol-1-ylmethyl)-3-methyl-8-propyl-2,3-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine
CID 142996631
7-(Imidazol-1-ylmethyl)-2-methyl-8-propyl-3,8a-dihydro-[1,2,4]triazolo[1,5-c]pyrimidine
CID 142996686
N'-[6-(imidazol-1-ylmethyl)-5-propyl-4H-pyrimidin-3-yl]-2-methylpropanimidamide
CID 142996718
7-(Imidazol-1-ylmethyl)-3-methyl-8-propyl-1,8a-dihydro-[1,2,4]triazolo[4,3-c]pyrimidine
CID 142996734

Frequently Asked Questions

What is the IUPAC name of 7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine?
The IUPAC name of 7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine (CID 142996655) is 7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine.
What is the SMILES notation for 7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine?
The canonical SMILES for 7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine is CCCC1=C(Cn2ccnc2)N=CN2N=C(CN=O)N(C)C12.
What is the InChIKey of 7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine?
The InChIKey is DNHLFPVVJWUVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7O/c1-3-4-11-12(8-20-6-5-15-9-20)16-10-21-14(11)19(2)13(18-21)7-17-22/h5-6,9-10,14H,3-4,7-8H2,1-2H3.
What are the key properties of 7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine?
7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine has a molecular weight of 301.35 g/mol, XLogP of 1.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(imidazol-1-ylmethyl)-1-methyl-2-(nitrosomethyl)-8-propyl-8aH-[1,2,4]triazolo[1,5-c]pyrimidine is sourced from PubChem (CID 142996655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).